GENERAL INFO

Title: 000209492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 3 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -623.514133429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9987 1.9112 -3.2292 6.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6121 -48.1394 -56.9021 6.2197 15.6270 8.4321

JOB |

Energies

Energy Value Units
SCF Done: -623.514108649 Eh
Zero-point correction 0.171214 Eh
Thermal correction to Energy 0.183008 Eh
Thermal correction to Enthalpy 0.183953 Eh
Thermal correction to Gibbs Free Energy 0.132326 Eh
Sum of electronic and zero-point Energies -623.342895 Eh
Sum of electronic and thermal Energies -623.331100 Eh
Sum of electronic and thermal Enthalpies -623.330156 Eh
Sum of electronic and thermal Free Energies -623.381783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4365 1.9241 -3.1837 5.7897

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5708 -47.1319 -64.1076 9.7409 7.9001 -1.2207

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